USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 SEP H2 : A 11 SEP N : A 10 ARG C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 145:sc= 0.029 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.119 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -47:sc= -0.663 USER MOD Single : A 16 SER OG : rot 130:sc= -0.0296 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.369 0.208 0.192 1.00 72.20 N ATOM 2 CA ARG A 1 2.911 0.452 -1.139 1.00 70.12 C ATOM 3 C ARG A 1 2.651 1.890 -1.577 1.00 0.42 C ATOM 4 O ARG A 1 1.807 2.581 -1.005 1.00 61.34 O ATOM 5 CB ARG A 1 2.296 -0.519 -2.149 1.00 43.33 C ATOM 6 CG ARG A 1 3.225 -1.654 -2.546 1.00 23.53 C ATOM 7 CD ARG A 1 2.767 -2.980 -1.958 1.00 2.14 C ATOM 8 NE ARG A 1 3.480 -4.113 -2.542 1.00 34.24 N ATOM 9 CZ ARG A 1 4.752 -4.393 -2.284 1.00 23.12 C ATOM 10 NH1 ARG A 1 5.449 -3.626 -1.456 1.00 73.31 N ATOM 11 NH2 ARG A 1 5.331 -5.442 -2.854 1.00 72.30 N ATOM 0 H1 ARG A 1 2.011 -0.767 0.248 1.00 72.20 H new ATOM 0 H2 ARG A 1 3.117 0.343 0.902 1.00 72.20 H new ATOM 0 H3 ARG A 1 1.591 0.873 0.377 1.00 72.20 H new ATOM 0 HA ARG A 1 3.988 0.292 -1.100 1.00 70.12 H new ATOM 0 HB2 ARG A 1 1.383 -0.939 -1.727 1.00 43.33 H new ATOM 0 HB3 ARG A 1 2.009 0.034 -3.043 1.00 43.33 H new ATOM 0 HG2 ARG A 1 3.264 -1.731 -3.633 1.00 23.53 H new ATOM 0 HG3 ARG A 1 4.237 -1.434 -2.205 1.00 23.53 H new ATOM 0 HD2 ARG A 1 2.922 -2.971 -0.879 1.00 2.14 H new ATOM 0 HD3 ARG A 1 1.697 -3.100 -2.125 1.00 2.14 H new ATOM 0 HE ARG A 1 2.973 -4.723 -3.183 1.00 34.24 H new ATOM 0 HH11 ARG A 1 5.008 -2.819 -1.016 1.00 73.31 H new ATOM 0 HH12 ARG A 1 6.426 -3.844 -1.260 1.00 73.31 H new ATOM 0 HH21 ARG A 1 4.799 -6.034 -3.491 1.00 72.30 H new ATOM 0 HH22 ARG A 1 6.308 -5.656 -2.655 1.00 72.30 H new ATOM 25 N SER A 2 3.383 2.336 -2.593 1.00 75.34 N ATOM 26 CA SER A 2 3.234 3.693 -3.105 1.00 4.22 C ATOM 27 C SER A 2 2.019 3.799 -4.020 1.00 54.14 C ATOM 28 O SER A 2 1.426 4.869 -4.165 1.00 21.34 O ATOM 29 CB SER A 2 4.495 4.116 -3.861 1.00 41.14 C ATOM 30 OG SER A 2 5.274 2.989 -4.225 1.00 53.42 O ATOM 0 H SER A 2 4.085 1.777 -3.078 1.00 75.34 H new ATOM 0 HA SER A 2 3.086 4.361 -2.256 1.00 4.22 H new ATOM 0 HB2 SER A 2 4.217 4.674 -4.755 1.00 41.14 H new ATOM 0 HB3 SER A 2 5.088 4.786 -3.239 1.00 41.14 H new ATOM 0 HG SER A 2 6.073 3.286 -4.708 1.00 53.42 H new ATOM 36 N LYS A 3 1.652 2.681 -4.638 1.00 14.23 N ATOM 37 CA LYS A 3 0.506 2.645 -5.539 1.00 61.10 C ATOM 38 C LYS A 3 -0.802 2.735 -4.760 1.00 52.20 C ATOM 39 O LYS A 3 -1.814 3.206 -5.280 1.00 71.51 O ATOM 40 CB LYS A 3 0.528 1.362 -6.373 1.00 52.13 C ATOM 41 CG LYS A 3 0.703 1.608 -7.862 1.00 22.41 C ATOM 42 CD LYS A 3 0.655 0.310 -8.651 1.00 34.34 C ATOM 43 CE LYS A 3 2.048 -0.153 -9.048 1.00 72.25 C ATOM 44 NZ LYS A 3 2.145 -1.638 -9.100 1.00 22.33 N ATOM 0 H LYS A 3 2.132 1.787 -4.531 1.00 14.23 H new ATOM 0 HA LYS A 3 0.571 3.506 -6.205 1.00 61.10 H new ATOM 0 HB2 LYS A 3 1.338 0.723 -6.021 1.00 52.13 H new ATOM 0 HB3 LYS A 3 -0.402 0.817 -6.210 1.00 52.13 H new ATOM 0 HG2 LYS A 3 -0.080 2.279 -8.215 1.00 22.41 H new ATOM 0 HG3 LYS A 3 1.655 2.108 -8.040 1.00 22.41 H new ATOM 0 HD2 LYS A 3 0.170 -0.462 -8.054 1.00 34.34 H new ATOM 0 HD3 LYS A 3 0.048 0.449 -9.546 1.00 34.34 H new ATOM 0 HE2 LYS A 3 2.305 0.262 -10.023 1.00 72.25 H new ATOM 0 HE3 LYS A 3 2.776 0.234 -8.335 1.00 72.25 H new ATOM 0 HZ1 LYS A 3 3.110 -1.913 -9.374 1.00 22.33 H new ATOM 0 HZ2 LYS A 3 1.925 -2.033 -8.164 1.00 22.33 H new ATOM 0 HZ3 LYS A 3 1.468 -2.006 -9.799 1.00 22.33 H new ATOM 58 N ASP A 4 -0.774 2.283 -3.511 1.00 51.22 N ATOM 59 CA ASP A 4 -1.957 2.315 -2.660 1.00 15.54 C ATOM 60 C ASP A 4 -2.178 3.713 -2.088 1.00 63.40 C ATOM 61 O ASP A 4 -3.314 4.130 -1.860 1.00 71.15 O ATOM 62 CB ASP A 4 -1.822 1.301 -1.523 1.00 4.43 C ATOM 63 CG ASP A 4 -2.458 -0.033 -1.858 1.00 63.22 C ATOM 64 OD1 ASP A 4 -2.336 -0.473 -3.021 1.00 33.21 O ATOM 65 OD2 ASP A 4 -3.076 -0.638 -0.958 1.00 31.30 O ATOM 0 H ASP A 4 0.055 1.890 -3.066 1.00 51.22 H new ATOM 0 HA ASP A 4 -2.820 2.051 -3.271 1.00 15.54 H new ATOM 0 HB2 ASP A 4 -0.766 1.150 -1.298 1.00 4.43 H new ATOM 0 HB3 ASP A 4 -2.285 1.705 -0.623 1.00 4.43 H new ATOM 70 N LEU A 5 -1.084 4.431 -1.857 1.00 73.31 N ATOM 71 CA LEU A 5 -1.157 5.781 -1.311 1.00 13.43 C ATOM 72 C LEU A 5 -1.617 6.775 -2.373 1.00 70.53 C ATOM 73 O LEU A 5 -2.218 7.802 -2.058 1.00 64.03 O ATOM 74 CB LEU A 5 0.205 6.203 -0.757 1.00 51.34 C ATOM 75 CG LEU A 5 0.301 6.333 0.763 1.00 13.32 C ATOM 76 CD1 LEU A 5 1.754 6.437 1.200 1.00 71.14 C ATOM 77 CD2 LEU A 5 -0.490 7.540 1.246 1.00 14.21 C ATOM 0 H LEU A 5 -0.136 4.100 -2.039 1.00 73.31 H new ATOM 0 HA LEU A 5 -1.887 5.779 -0.502 1.00 13.43 H new ATOM 0 HB2 LEU A 5 0.949 5.478 -1.087 1.00 51.34 H new ATOM 0 HB3 LEU A 5 0.474 7.161 -1.201 1.00 51.34 H new ATOM 0 HG LEU A 5 -0.129 5.438 1.212 1.00 13.32 H new ATOM 0 HD11 LEU A 5 1.802 6.529 2.285 1.00 71.14 H new ATOM 0 HD12 LEU A 5 2.293 5.543 0.887 1.00 71.14 H new ATOM 0 HD13 LEU A 5 2.210 7.314 0.741 1.00 71.14 H new ATOM 0 HD21 LEU A 5 -0.410 7.617 2.330 1.00 14.21 H new ATOM 0 HD22 LEU A 5 -0.090 8.444 0.788 1.00 14.21 H new ATOM 0 HD23 LEU A 5 -1.537 7.424 0.966 1.00 14.21 H new ATOM 89 N ARG A 6 -1.333 6.460 -3.633 1.00 25.43 N ATOM 90 CA ARG A 6 -1.718 7.324 -4.742 1.00 24.20 C ATOM 91 C ARG A 6 -3.222 7.577 -4.737 1.00 34.11 C ATOM 92 O ARG A 6 -3.685 8.643 -5.146 1.00 23.53 O ATOM 93 CB ARG A 6 -1.300 6.697 -6.073 1.00 44.14 C ATOM 94 CG ARG A 6 -0.780 7.706 -7.085 1.00 34.11 C ATOM 95 CD ARG A 6 0.580 7.300 -7.629 1.00 24.43 C ATOM 96 NE ARG A 6 1.246 8.402 -8.317 1.00 41.13 N ATOM 97 CZ ARG A 6 2.284 8.241 -9.131 1.00 11.03 C ATOM 98 NH1 ARG A 6 2.772 7.029 -9.356 1.00 73.03 N ATOM 99 NH2 ARG A 6 2.836 9.294 -9.721 1.00 34.33 N ATOM 0 H ARG A 6 -0.838 5.613 -3.911 1.00 25.43 H new ATOM 0 HA ARG A 6 -1.206 8.279 -4.621 1.00 24.20 H new ATOM 0 HB2 ARG A 6 -0.528 5.951 -5.887 1.00 44.14 H new ATOM 0 HB3 ARG A 6 -2.154 6.172 -6.502 1.00 44.14 H new ATOM 0 HG2 ARG A 6 -1.490 7.797 -7.907 1.00 34.11 H new ATOM 0 HG3 ARG A 6 -0.707 8.688 -6.617 1.00 34.11 H new ATOM 0 HD2 ARG A 6 1.209 6.952 -6.810 1.00 24.43 H new ATOM 0 HD3 ARG A 6 0.460 6.463 -8.317 1.00 24.43 H new ATOM 0 HE ARG A 6 0.895 9.348 -8.165 1.00 41.13 H new ATOM 0 HH11 ARG A 6 2.351 6.218 -8.904 1.00 73.03 H new ATOM 0 HH12 ARG A 6 3.569 6.908 -9.981 1.00 73.03 H new ATOM 0 HH21 ARG A 6 2.464 10.228 -9.550 1.00 34.33 H new ATOM 0 HH22 ARG A 6 3.633 9.169 -10.346 1.00 34.33 H new ATOM 113 N HIS A 7 -3.982 6.590 -4.272 1.00 22.10 N ATOM 114 CA HIS A 7 -5.435 6.706 -4.214 1.00 24.44 C ATOM 115 C HIS A 7 -5.862 7.601 -3.055 1.00 33.25 C ATOM 116 O HIS A 7 -6.983 8.108 -3.030 1.00 72.03 O ATOM 117 CB HIS A 7 -6.072 5.323 -4.068 1.00 0.42 C ATOM 118 CG HIS A 7 -6.786 4.860 -5.300 1.00 53.30 C ATOM 119 ND1 HIS A 7 -8.093 5.196 -5.583 1.00 74.02 N ATOM 120 CD2 HIS A 7 -6.368 4.084 -6.327 1.00 42.20 C ATOM 121 CE1 HIS A 7 -8.449 4.645 -6.730 1.00 64.01 C ATOM 122 NE2 HIS A 7 -7.419 3.965 -7.202 1.00 52.33 N ATOM 0 H HIS A 7 -3.616 5.701 -3.930 1.00 22.10 H new ATOM 0 HA HIS A 7 -5.777 7.159 -5.145 1.00 24.44 H new ATOM 0 HB2 HIS A 7 -5.297 4.600 -3.814 1.00 0.42 H new ATOM 0 HB3 HIS A 7 -6.776 5.342 -3.236 1.00 0.42 H new ATOM 0 HD2 HIS A 7 -5.389 3.641 -6.438 1.00 42.20 H new ATOM 0 HE1 HIS A 7 -9.417 4.735 -7.201 1.00 64.01 H new ATOM 0 HE2 HIS A 7 -7.407 3.437 -8.075 1.00 52.33 H new ATOM 130 N ALA A 8 -4.962 7.790 -2.096 1.00 22.45 N ATOM 131 CA ALA A 8 -5.246 8.624 -0.935 1.00 5.23 C ATOM 132 C ALA A 8 -5.189 10.105 -1.296 1.00 21.41 C ATOM 133 O ALA A 8 -5.785 10.942 -0.619 1.00 2.44 O ATOM 134 CB ALA A 8 -4.268 8.315 0.189 1.00 5.32 C ATOM 0 H ALA A 8 -4.030 7.377 -2.100 1.00 22.45 H new ATOM 0 HA ALA A 8 -6.257 8.398 -0.595 1.00 5.23 H new ATOM 0 HB1 ALA A 8 -4.492 8.945 1.050 1.00 5.32 H new ATOM 0 HB2 ALA A 8 -4.360 7.267 0.473 1.00 5.32 H new ATOM 0 HB3 ALA A 8 -3.251 8.511 -0.150 1.00 5.32 H new ATOM 140 N PHE A 9 -4.468 10.420 -2.367 1.00 11.42 N ATOM 141 CA PHE A 9 -4.332 11.801 -2.817 1.00 32.21 C ATOM 142 C PHE A 9 -5.687 12.378 -3.218 1.00 64.22 C ATOM 143 O PHE A 9 -5.904 13.588 -3.147 1.00 64.41 O ATOM 144 CB PHE A 9 -3.361 11.882 -3.997 1.00 31.45 C ATOM 145 CG PHE A 9 -2.142 12.712 -3.713 1.00 64.52 C ATOM 146 CD1 PHE A 9 -1.032 12.150 -3.103 1.00 64.13 C ATOM 147 CD2 PHE A 9 -2.106 14.053 -4.056 1.00 43.45 C ATOM 148 CE1 PHE A 9 0.092 12.911 -2.841 1.00 64.35 C ATOM 149 CE2 PHE A 9 -0.984 14.819 -3.798 1.00 35.04 C ATOM 150 CZ PHE A 9 0.115 14.247 -3.188 1.00 44.33 C ATOM 0 H PHE A 9 -3.969 9.739 -2.939 1.00 11.42 H new ATOM 0 HA PHE A 9 -3.937 12.390 -1.989 1.00 32.21 H new ATOM 0 HB2 PHE A 9 -3.049 10.874 -4.271 1.00 31.45 H new ATOM 0 HB3 PHE A 9 -3.882 12.299 -4.859 1.00 31.45 H new ATOM 0 HD1 PHE A 9 -1.045 11.105 -2.829 1.00 64.13 H new ATOM 0 HD2 PHE A 9 -2.964 14.506 -4.530 1.00 43.45 H new ATOM 0 HE1 PHE A 9 0.951 12.461 -2.366 1.00 64.35 H new ATOM 0 HE2 PHE A 9 -0.967 15.863 -4.073 1.00 35.04 H new ATOM 0 HZ PHE A 9 0.991 14.844 -2.983 1.00 44.33 H new ATOM 160 N ARG A 10 -6.594 11.503 -3.640 1.00 40.34 N ATOM 161 CA ARG A 10 -7.927 11.925 -4.055 1.00 45.00 C ATOM 162 C ARG A 10 -8.786 12.277 -2.845 1.00 13.53 C ATOM 163 O ARG A 10 -9.702 13.089 -2.972 1.00 42.12 O ATOM 164 CB ARG A 10 -8.603 10.822 -4.871 1.00 31.23 C ATOM 165 CG ARG A 10 -8.782 11.172 -6.339 1.00 5.21 C ATOM 166 CD ARG A 10 -10.002 12.053 -6.557 1.00 61.21 C ATOM 167 NE ARG A 10 -11.185 11.271 -6.907 1.00 50.54 N ATOM 168 CZ ARG A 10 -11.384 10.737 -8.107 1.00 70.10 C ATOM 169 NH1 ARG A 10 -10.483 10.898 -9.066 1.00 41.21 N ATOM 170 NH2 ARG A 10 -12.486 10.039 -8.349 1.00 72.31 N ATOM 0 H ARG A 10 -6.430 10.498 -3.704 1.00 40.34 H new ATOM 0 HA ARG A 10 -7.823 12.815 -4.676 1.00 45.00 H new ATOM 0 HB2 ARG A 10 -8.011 9.910 -4.793 1.00 31.23 H new ATOM 0 HB3 ARG A 10 -9.579 10.607 -4.436 1.00 31.23 H new ATOM 0 HG2 ARG A 10 -7.892 11.685 -6.703 1.00 5.21 H new ATOM 0 HG3 ARG A 10 -8.884 10.257 -6.923 1.00 5.21 H new ATOM 0 HD2 ARG A 10 -10.201 12.627 -5.652 1.00 61.21 H new ATOM 0 HD3 ARG A 10 -9.794 12.771 -7.350 1.00 61.21 H new ATOM 0 HE ARG A 10 -11.897 11.127 -6.191 1.00 50.54 H new ATOM 0 HH11 ARG A 10 -9.634 11.433 -8.884 1.00 41.21 H new ATOM 0 HH12 ARG A 10 -10.639 10.487 -9.986 1.00 41.21 H new ATOM 0 HH21 ARG A 10 -13.181 9.912 -7.613 1.00 72.31 H new ATOM 0 HH22 ARG A 10 -12.638 9.629 -9.271 1.00 72.31 H new HETATM 184 N SEP A 11 -8.478 11.667 -1.710 1.00 65.32 N HETATM 185 CA SEP A 11 -9.249 11.931 -0.460 1.00 10.33 C HETATM 186 CB SEP A 11 -8.836 10.920 0.650 1.00 33.11 C HETATM 187 OG SEP A 11 -10.001 10.350 1.292 1.00 32.13 O HETATM 188 C SEP A 11 -9.115 13.384 -0.083 1.00 12.10 C HETATM 189 O SEP A 11 -10.047 14.031 0.395 1.00 43.13 O HETATM 190 P SEP A 11 -10.242 8.752 1.388 1.00 42.13 P HETATM 191 O1P SEP A 11 -8.892 8.045 1.343 1.00 61.21 O HETATM 192 O2P SEP A 11 -10.899 8.468 2.742 1.00 32.34 O HETATM 193 O3P SEP A 11 -11.146 8.284 0.254 1.00 21.33 O HETATM 0 HB3 SEP A 11 -8.230 10.125 0.215 1.00 33.11 H new HETATM 0 HB2 SEP A 11 -8.217 11.423 1.393 1.00 33.11 H new HETATM 0 HA SEP A 11 -10.315 11.762 -0.613 1.00 10.33 H new HETATM 0 H SEP A 11 -7.797 10.908 -1.738 1.00 65.32 H new ATOM 198 N MET A 12 -7.913 13.904 -0.309 1.00 14.42 N ATOM 199 CA MET A 12 -7.615 15.298 -0.002 1.00 4.40 C ATOM 200 C MET A 12 -8.310 16.233 -0.987 1.00 31.12 C ATOM 201 O MET A 12 -8.591 17.389 -0.669 1.00 21.34 O ATOM 202 CB MET A 12 -6.104 15.538 -0.034 1.00 21.51 C ATOM 203 CG MET A 12 -5.549 16.092 1.268 1.00 43.21 C ATOM 204 SD MET A 12 -5.246 17.868 1.193 1.00 14.23 S ATOM 205 CE MET A 12 -3.586 17.901 0.522 1.00 11.01 C ATOM 0 H MET A 12 -7.130 13.382 -0.703 1.00 14.42 H new ATOM 0 HA MET A 12 -7.989 15.511 1.000 1.00 4.40 H new ATOM 0 HB2 MET A 12 -5.600 14.599 -0.264 1.00 21.51 H new ATOM 0 HB3 MET A 12 -5.871 16.231 -0.843 1.00 21.51 H new ATOM 0 HG2 MET A 12 -6.249 15.880 2.076 1.00 43.21 H new ATOM 0 HG3 MET A 12 -4.619 15.578 1.510 1.00 43.21 H new ATOM 0 HE1 MET A 12 -3.257 18.935 0.416 1.00 11.01 H new ATOM 0 HE2 MET A 12 -2.911 17.372 1.195 1.00 11.01 H new ATOM 0 HE3 MET A 12 -3.578 17.416 -0.454 1.00 11.01 H new ATOM 215 N PHE A 13 -8.585 15.725 -2.184 1.00 0.52 N ATOM 216 CA PHE A 13 -9.246 16.516 -3.216 1.00 35.44 C ATOM 217 C PHE A 13 -10.704 16.779 -2.848 1.00 42.21 C ATOM 218 O PHE A 13 -11.285 16.113 -1.991 1.00 63.33 O ATOM 219 CB PHE A 13 -9.171 15.798 -4.565 1.00 22.43 C ATOM 220 CG PHE A 13 -8.196 16.421 -5.522 1.00 2.42 C ATOM 221 CD1 PHE A 13 -6.899 16.706 -5.124 1.00 35.14 C ATOM 222 CD2 PHE A 13 -8.575 16.723 -6.820 1.00 33.22 C ATOM 223 CE1 PHE A 13 -6.001 17.281 -6.002 1.00 64.42 C ATOM 224 CE2 PHE A 13 -7.681 17.297 -7.703 1.00 44.21 C ATOM 225 CZ PHE A 13 -6.391 17.575 -7.294 1.00 12.51 C ATOM 0 H PHE A 13 -8.361 14.770 -2.463 1.00 0.52 H new ATOM 0 HA PHE A 13 -8.730 17.473 -3.292 1.00 35.44 H new ATOM 0 HB2 PHE A 13 -8.891 14.758 -4.399 1.00 22.43 H new ATOM 0 HB3 PHE A 13 -10.161 15.792 -5.020 1.00 22.43 H new ATOM 0 HD1 PHE A 13 -6.587 16.476 -4.116 1.00 35.14 H new ATOM 0 HD2 PHE A 13 -9.582 16.507 -7.146 1.00 33.22 H new ATOM 0 HE1 PHE A 13 -4.994 17.501 -5.678 1.00 64.42 H new ATOM 0 HE2 PHE A 13 -7.990 17.528 -8.712 1.00 44.21 H new ATOM 0 HZ PHE A 13 -5.689 18.021 -7.983 1.00 12.51 H new ATOM 235 N PRO A 14 -11.310 17.776 -3.511 1.00 23.41 N ATOM 236 CA PRO A 14 -12.706 18.151 -3.272 1.00 13.14 C ATOM 237 C PRO A 14 -13.687 17.149 -3.870 1.00 61.54 C ATOM 238 O PRO A 14 -14.867 17.134 -3.519 1.00 44.22 O ATOM 239 CB PRO A 14 -12.834 19.507 -3.971 1.00 21.22 C ATOM 240 CG PRO A 14 -11.792 19.484 -5.035 1.00 62.42 C ATOM 241 CD PRO A 14 -10.678 18.612 -4.545 1.00 71.13 C ATOM 0 HA PRO A 14 -12.943 18.180 -2.209 1.00 13.14 H new ATOM 0 HB2 PRO A 14 -13.829 19.642 -4.394 1.00 21.22 H new ATOM 0 HB3 PRO A 14 -12.670 20.329 -3.274 1.00 21.22 H new ATOM 0 HG2 PRO A 14 -12.203 19.096 -5.967 1.00 62.42 H new ATOM 0 HG3 PRO A 14 -11.430 20.491 -5.241 1.00 62.42 H new ATOM 0 HD2 PRO A 14 -10.262 18.006 -5.350 1.00 71.13 H new ATOM 0 HD3 PRO A 14 -9.859 19.203 -4.135 1.00 71.13 H new ATOM 249 N SER A 15 -13.191 16.311 -4.776 1.00 11.13 N ATOM 250 CA SER A 15 -14.025 15.307 -5.426 1.00 21.12 C ATOM 251 C SER A 15 -14.425 14.213 -4.441 1.00 20.42 C ATOM 252 O SER A 15 -15.460 13.566 -4.601 1.00 71.11 O ATOM 253 CB SER A 15 -13.286 14.692 -6.616 1.00 4.22 C ATOM 254 OG SER A 15 -12.499 13.585 -6.211 1.00 52.11 O ATOM 0 H SER A 15 -12.216 16.308 -5.076 1.00 11.13 H new ATOM 0 HA SER A 15 -14.930 15.798 -5.784 1.00 21.12 H new ATOM 0 HB2 SER A 15 -14.006 14.374 -7.370 1.00 4.22 H new ATOM 0 HB3 SER A 15 -12.649 15.444 -7.081 1.00 4.22 H new ATOM 0 HG SER A 15 -11.984 13.824 -5.412 1.00 52.11 H new ATOM 260 N SER A 16 -13.596 14.011 -3.421 1.00 54.22 N ATOM 261 CA SER A 16 -13.860 12.993 -2.411 1.00 74.13 C ATOM 262 C SER A 16 -14.781 13.534 -1.322 1.00 14.10 C ATOM 263 O SER A 16 -15.538 12.784 -0.706 1.00 52.51 O ATOM 264 CB SER A 16 -12.549 12.507 -1.791 1.00 42.32 C ATOM 265 OG SER A 16 -12.745 11.315 -1.051 1.00 74.01 O ATOM 0 H SER A 16 -12.736 14.539 -3.273 1.00 54.22 H new ATOM 0 HA SER A 16 -14.356 12.154 -2.898 1.00 74.13 H new ATOM 0 HB2 SER A 16 -11.814 12.334 -2.577 1.00 42.32 H new ATOM 0 HB3 SER A 16 -12.143 13.281 -1.139 1.00 42.32 H new ATOM 0 HG SER A 16 -12.081 10.648 -1.324 1.00 74.01 H new ATOM 271 N GLU A 17 -14.710 14.841 -1.091 1.00 11.31 N ATOM 272 CA GLU A 17 -15.537 15.483 -0.075 1.00 44.15 C ATOM 273 C GLU A 17 -16.963 15.681 -0.580 1.00 70.03 C ATOM 274 O GLU A 17 -17.224 16.556 -1.405 1.00 10.43 O ATOM 275 CB GLU A 17 -14.935 16.831 0.327 1.00 44.13 C ATOM 276 CG GLU A 17 -14.717 16.978 1.823 1.00 4.22 C ATOM 277 CD GLU A 17 -15.986 16.754 2.622 1.00 4.14 C ATOM 278 OE1 GLU A 17 -16.300 15.583 2.921 1.00 12.34 O ATOM 279 OE2 GLU A 17 -16.664 17.751 2.949 1.00 21.42 O ATOM 0 H GLU A 17 -14.089 15.476 -1.593 1.00 11.31 H new ATOM 0 HA GLU A 17 -15.566 14.831 0.798 1.00 44.15 H new ATOM 0 HB2 GLU A 17 -13.982 16.961 -0.185 1.00 44.13 H new ATOM 0 HB3 GLU A 17 -15.592 17.630 -0.016 1.00 44.13 H new ATOM 0 HG2 GLU A 17 -13.958 16.267 2.147 1.00 4.22 H new ATOM 0 HG3 GLU A 17 -14.331 17.975 2.034 1.00 4.22 H new TER 286 GLU A 17